CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111268_p7 (12256)

Formula C₂₁H₂₆N₃O₃S

MW 400.51

InChIKey YPPZGWDVFZFBCS-OAGREOMNNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 54

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 56

Rotat_Bonds 9

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.98

logP 3.2439

PSA 81.11

MR 114.373

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 82.57843

PM7_Total_Energy_ev -4544.49172

PM7_Electronic_Energy_ev -41335.08502

PM7_Dipole_Debye 12.76306

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.232

PM7_LUMO_Energy_ev -3.852

PM7_COSMO_Area_square_ang 362.22

PM7_COSMO_Volue_cubic_ang 493.26

PM7_Electron_Affinity_ev 3.852

PM7_Ionization_Energy_ev 11.232

PM7_Energy_Gap_ev 7.38

PM7_Global_Hardness_ev 3.69

PM7_Global_Softness_ev 0.27100271002710025

PM7_Chemical_Potential_ev -7.542

PM7_Electronigativity_ev 7.542

PM7_Back_Donation_Energy_ev -0.9225

PM7_Electrophilicity_ev 7.707556097560976

OPENEYE_Name (~{R})-3-[4-(methanesulfonamido)phenoxy]propyl-methyl-(2-quinolylmethyl)ammonium

SMILES c1ccc2c(c1)ccc(n2)C[NH+](C)CCCOc3ccc(cc3)NS(=O)(=O)C

Canonical_SMILES C[N@@H+](Cc1ccc2c(n1)cccc2)CCCOc1ccc(cc1)NS(=O)(=O)C

InChI 1/C21H25N3O3S/c1-24(16-19-9-8-17-6-3-4-7-21(17)22-19)14-5-15-27-20-12-10-18(11-13-20)23-28(2,25)26/h3-4,6-13,23H,5,14-16H2,1-2H3/p+1/fC21H26N3O3S/h24H/q+1

InChI_3D 1S/C21H25N3O3S/c1-24(16-19-9-8-17-6-3-4-7-21(17)22-19)14-5-15-27-20-12-10-18(11-13-20)23-28(2,25)26/h3-4,6-13,23H,5,14-16H2,1-2H3/p+1

AuxInfo 1/1/N:16,17,1,2,19,3,5,4,10,6,7,8,9,20,21,18,11,13,15,14,12,22,23,24,25,26,27,28/E:(10,11)(12,13)(25,26)/F:m/E:m/CRV:28.6/rA:54cCCCCCCCCCCCCCCCCCCCCCNNN+OOOSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;;;d6;s7;d4;d3s4;d5s11;s6d7;s8d9;s10;;;s15;;s19;s19;s12d15;s13;s16s18s20;;;s14s21;s17s23d25d26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s23;s24;/rC:;0,1.0089,0;.8707,-.4993,0;2.6039,-.5053,0;.8707,1.5185,0;10.4286,1.9567,0;11.3041,3.4546,0;9.5608,2.4639,0;10.4363,3.9618,0;3.4805,-.0073,0;1.7371,0,0;1.7414,1.0089,0;11.2959,2.4546,0;9.5602,3.469,0;3.4848,1.0014,0;5.7175,1.1235,0;12.7961,-.4285,0;4.3535,1.4968,0;6.9595,2.9829,0;6.0908,2.4875,0;7.8282,3.4783,0;2.6125,1.5125,0;12.8068,1.5715,0;5.2222,1.9921,0;13.8014,.5662,0;11.8014,.5768,0;8.6969,3.9736,0;12.8014,.5715,0;-.4326,-.2506,0;-.4338,1.2576,0;.8712,-.9993,0;2.6011,-1.0053,0;.8707,2.0185,0;10.4267,1.4567,0;11.7388,3.7016,0;9.1272,2.2149,0;10.4404,4.4618,0;3.9121,-.2597,0;6.1519,1.3712,0;5.2832,.8758,0;5.9652,.6891,0;12.2961,-.4258,0;13.2961,-.4312,0;12.7934,-.9285,0;4.1058,1.9311,0;4.6012,1.0624,0;6.7118,3.4172,0;7.2072,2.5486,0;6.3385,2.0532,0;5.8432,2.9219,0;7.5805,3.9126,0;8.0759,3.0439,0;13.2411,1.8192,0;4.9745,2.4265,0;

Duplicates CHEMBL111268_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111268_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111268_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111268_p7.sdf

Formula	C₂₁H₂₆N₃O₃S
MW	400.51
InChIKey	YPPZGWDVFZFBCS-OAGREOMNNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	54
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	56
Rotat_Bonds	9
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.98
logP	3.2439
PSA	81.11
MR	114.373
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	82.57843
PM7_Total_Energy_ev	-4544.49172
PM7_Electronic_Energy_ev	-41335.08502
PM7_Dipole_Debye	12.76306
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.232
PM7_LUMO_Energy_ev	-3.852
PM7_COSMO_Area_square_ang	362.22
PM7_COSMO_Volue_cubic_ang	493.26
PM7_Electron_Affinity_ev	3.852
PM7_Ionization_Energy_ev	11.232
PM7_Energy_Gap_ev	7.38
PM7_Global_Hardness_ev	3.69
PM7_Global_Softness_ev	0.27100271002710025
PM7_Chemical_Potential_ev	-7.542
PM7_Electronigativity_ev	7.542
PM7_Back_Donation_Energy_ev	-0.9225
PM7_Electrophilicity_ev	7.707556097560976
OPENEYE_Name	(~{R})-3-[4-(methanesulfonamido)phenoxy]propyl-methyl-(2-quinolylmethyl)ammonium
SMILES	c1ccc2c(c1)ccc(n2)C[NH+](C)CCCOc3ccc(cc3)NS(=O)(=O)C
Canonical_SMILES	C[N@@H+](Cc1ccc2c(n1)cccc2)CCCOc1ccc(cc1)NS(=O)(=O)C
InChI	1/C21H25N3O3S/c1-24(16-19-9-8-17-6-3-4-7-21(17)22-19)14-5-15-27-20-12-10-18(11-13-20)23-28(2,25)26/h3-4,6-13,23H,5,14-16H2,1-2H3/p+1/fC21H26N3O3S/h24H/q+1
InChI_3D	1S/C21H25N3O3S/c1-24(16-19-9-8-17-6-3-4-7-21(17)22-19)14-5-15-27-20-12-10-18(11-13-20)23-28(2,25)26/h3-4,6-13,23H,5,14-16H2,1-2H3/p+1
AuxInfo	1/1/N:16,17,1,2,19,3,5,4,10,6,7,8,9,20,21,18,11,13,15,14,12,22,23,24,25,26,27,28/E:(10,11)(12,13)(25,26)/F:m/E:m/CRV:28.6/rA:54cCCCCCCCCCCCCCCCCCCCCCNNN+OOOSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;;;d6;s7;d4;d3s4;d5s11;s6d7;s8d9;s10;;;s15;;s19;s19;s12d15;s13;s16s18s20;;;s14s21;s17s23d25d26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s23;s24;/rC:;0,1.0089,0;.8707,-.4993,0;2.6039,-.5053,0;.8707,1.5185,0;10.4286,1.9567,0;11.3041,3.4546,0;9.5608,2.4639,0;10.4363,3.9618,0;3.4805,-.0073,0;1.7371,0,0;1.7414,1.0089,0;11.2959,2.4546,0;9.5602,3.469,0;3.4848,1.0014,0;5.7175,1.1235,0;12.7961,-.4285,0;4.3535,1.4968,0;6.9595,2.9829,0;6.0908,2.4875,0;7.8282,3.4783,0;2.6125,1.5125,0;12.8068,1.5715,0;5.2222,1.9921,0;13.8014,.5662,0;11.8014,.5768,0;8.6969,3.9736,0;12.8014,.5715,0;-.4326,-.2506,0;-.4338,1.2576,0;.8712,-.9993,0;2.6011,-1.0053,0;.8707,2.0185,0;10.4267,1.4567,0;11.7388,3.7016,0;9.1272,2.2149,0;10.4404,4.4618,0;3.9121,-.2597,0;6.1519,1.3712,0;5.2832,.8758,0;5.9652,.6891,0;12.2961,-.4258,0;13.2961,-.4312,0;12.7934,-.9285,0;4.1058,1.9311,0;4.6012,1.0624,0;6.7118,3.4172,0;7.2072,2.5486,0;6.3385,2.0532,0;5.8432,2.9219,0;7.5805,3.9126,0;8.0759,3.0439,0;13.2411,1.8192,0;4.9745,2.4265,0;
Duplicates	CHEMBL111268_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111268_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111268_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111268_p7.sdf